金属/氧化物界面的第一性原理计算的研究进展
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摘要
对金属/氧化物界面第一性原理的理论基础进行了介绍。从构建界面,以及应力、温度及第三组元的添加对界面的影响角度介绍了金属/氧化物界面的研究进展,并找出其中存在的问题。最后,对今后的发展和研究进行了展望。
The theoretical basis of the first-principle for metal/oxide interfaces was reviewed. The research progress of metal/oxide interface was introduced from the interface construction and the effects of stress, temperature and the addition of the third component on the interface. And, then, the existing problems were found out. At last, the future development and research was prospected.
The theoretical basis of the first-principle for metal/oxide interfaces was reviewed. The research progress of metal/oxide interface was introduced from the interface construction and the effects of stress, temperature and the addition of the third component on the interface. And, then, the existing problems were found out. At last, the future development and research was prospected.
引文
[1]江勇.金属与金属氧化物界面第一性原理计算研究方法及其应用[J].自然杂志,2015,37(4):261-268.
[2]李瑞.Ni-Al2O3界面相互作用的第一性原理研究[D].哈尔滨:哈尔滨工业大学,2015.
[3]白朴存,代雄杰,赵春旺,等.Al2O3/Al复合材料的界面结构特征[J].复合材料学报,2008,25(1):88-93.
[4]刘伟平,Elssner G.Al2O3陶瓷/Cu界面晶体位向关系对断裂性能的影响[J].大连交通大学学报,1999,20(3):74-78.
[5]张朝科,冯煜东,王志民,等.金属/氧化物界面结合特性的研究现状[J].真空与低温,2015,21(4):187-193.
[6]Zhu kovskii Y F,Alfredsson M,Hermansson K,et al.Ab initio simulations of silver film adhesion onα-Al2O3(0001)and Mg O(100)surfaces[J].Nuclear Instruments&Methods in Physics Research,1998,141(1/4):73-78.
[7]Bacalis N C,Kunz A B.Ab initio calculations of selected ionization states of Cu on Mg O(001)[J].Physical Review BCondensed Matter,1985,32(8):48-57.
[8]Musolino V,Selloni A,Car R.First principles study of adsorbed Cun(n=1-4)microclusters on Mg O(100):Structural and electronic properties[J].Journal of Chemical Physics,1998,108(12):5044-5054.
[9]Li Chun,Wu Ruqian,Freeman A J,et al.Energetics,bonding mechanism,and electronic structure of metal-ceramic interfaces:Ag/Mg O(001)[J].Physical Review B,1993,48(11):8371-8322.
[10]Pacchioni G,R觟sch N.Supported nickel and copper clusters on Mg O(100):A first-principles calculation on the metal/oxide interface[J].Journal of Chemical Physics,1996,104(18):7329-7337.
[11]Li Y,Langreth D C,Pederson M R.Copper adsorption potentials of Mg O(001)[J].Physical Review B Condensed Matter,1995,52(8):6067-6080.
[12]Kohn W,Sham L J.Self-consistent equations including exchange and correlation effects[J].Physical Review,1965,140(4A):A1133-A1138.
[13]Holthausen,Max C.A chemist's guide to density functional theory[M].USA:Wiley-VCH,2000.
[14]周晓龙,冯晶,曹建春,等.Ag/Cu O复合材料界面稳定性的第一性原理计算[J].中国有色金属学报,2008,18(12):2253-2258.
[15]Siegel Donald J,Hector Louis G,Adams J B.Adhesion,atomic structure,and bonding at the Al(111)/α-Al2O3(0001)interface:A first principles study[J].Physical Review B,2002,65(8):5415-5417.
[16]Jiang Y,Can-hui X U,Lan G Q.First-principles thermodynamics of metal-oxide surfaces and interfaces:A case study review[J].中国有色金属学报(英文版),2013,23(1):180-192.
[17]Jiang Y,Smith J R,Evans A G.First principles assessment of metal/oxide interface adhesion[J].Applied Physics Letters,2008,92(14):245-414.
[18]Dong N,Zhang C,Liu H,et al.Stress effects on stability and diffusion behavior of sulfur impurity in nickel:Afirst-principles study[J].Computational Materials Science,2014,90(4):137-142.
[19]刘慧.Al对Ni/Cr2O3界面结构及力学性能影响的第一性原理研究[D].太原:太原理工大学,2014.
[20]Guo X,Shang F.Reinvestigation of the tensile strength and fracture property of Ni(111)/α-Al2O3(0001)interfaces by first-principle calcul ations[J].Computational Materials Science,2011,50(5):1711-1716.
[21]刘健飞,王志,丁寅森.Fe/Al2O3陶瓷梯度涂层的结合性能[J].材料研究学报,2010,24(4):401-405.
[22]杨春,余毅,李言荣,等.温度对ZnO/Al2O3(0001)界面的吸附、扩散及生长初期模式的影响[J].物理学报,2005,54(12):5907-5913.
[23]冼爱平.第三组元在金属/陶瓷界面化学润湿中的作用[J].中国科学(A辑数学物理学天文学技术科学),1994(3):323-329.
[24]唐杰.Fe-Cr-Al合金界面强化机理的第一性原理研究[D].沈阳:沈阳师范大学,2015.
[25]Dong N,Zhang C,Liu H,et al.Effects of different alloying additives X(X=Si,Al,V,Ti,Mo,W,Nb,Y)on the adhesive behavior of Fe/Cr2O3interfaces:A first-principles study[J].Computational Materials Science,2015,109:293-299.
[26]夏伶勤,韩培德,张彩丽,等.Fe O/Fe-M(M=Ni,Cr)界面特性的第一性原理研究[C]//全国高校金相与显微分析学术年会.2009.
[27]江勇,魏悦广,Smith John R,等.基于第一性原理的金属/氧化物界面结合强度与宏观韧性的系统性研究[C]//中国力学学会学术大会'2009论文摘要集.2009.
[28]Dong N,Zhang C,Fan G,et al.Effects of impurity S and additives(Hf,Pt,Y)on the adhesive behavior of Fe/Cr2O3interface:A first-principles study[J].Glass and Ceramics,2016,35:79-83.
[29]彭艳,周惦武,徐少华,等.钢/铝异种金属激光焊接Fe/Al界面微合金化的第一性原理研究[J].稀有金属材料与工程,2012(s2):302-306.
[30]李继光,孙旭东.Ti对Al2O3/Ni复合材料相界面润湿及力学性能的影响[J].东北大学学报(自然科学版),1996(3):274-277.
[31]泽赢,包郭显聪,尚福林.基于第一原理研究含活性元素Y的Ni/Al2O3界面拉伸强度和断裂特性[J].中国科学:物理学力学天文学,2015(2):24601-24605.
[32]赵磊,孙勇,李玉阁,等.微合金化元素对Fe-Al界面结合的第一性原理研究[J].原子与分子物理学报,2007,24(4):853-857.
[2]李瑞.Ni-Al2O3界面相互作用的第一性原理研究[D].哈尔滨:哈尔滨工业大学,2015.
[3]白朴存,代雄杰,赵春旺,等.Al2O3/Al复合材料的界面结构特征[J].复合材料学报,2008,25(1):88-93.
[4]刘伟平,Elssner G.Al2O3陶瓷/Cu界面晶体位向关系对断裂性能的影响[J].大连交通大学学报,1999,20(3):74-78.
[5]张朝科,冯煜东,王志民,等.金属/氧化物界面结合特性的研究现状[J].真空与低温,2015,21(4):187-193.
[6]Zhu kovskii Y F,Alfredsson M,Hermansson K,et al.Ab initio simulations of silver film adhesion onα-Al2O3(0001)and Mg O(100)surfaces[J].Nuclear Instruments&Methods in Physics Research,1998,141(1/4):73-78.
[7]Bacalis N C,Kunz A B.Ab initio calculations of selected ionization states of Cu on Mg O(001)[J].Physical Review BCondensed Matter,1985,32(8):48-57.
[8]Musolino V,Selloni A,Car R.First principles study of adsorbed Cun(n=1-4)microclusters on Mg O(100):Structural and electronic properties[J].Journal of Chemical Physics,1998,108(12):5044-5054.
[9]Li Chun,Wu Ruqian,Freeman A J,et al.Energetics,bonding mechanism,and electronic structure of metal-ceramic interfaces:Ag/Mg O(001)[J].Physical Review B,1993,48(11):8371-8322.
[10]Pacchioni G,R觟sch N.Supported nickel and copper clusters on Mg O(100):A first-principles calculation on the metal/oxide interface[J].Journal of Chemical Physics,1996,104(18):7329-7337.
[11]Li Y,Langreth D C,Pederson M R.Copper adsorption potentials of Mg O(001)[J].Physical Review B Condensed Matter,1995,52(8):6067-6080.
[12]Kohn W,Sham L J.Self-consistent equations including exchange and correlation effects[J].Physical Review,1965,140(4A):A1133-A1138.
[13]Holthausen,Max C.A chemist's guide to density functional theory[M].USA:Wiley-VCH,2000.
[14]周晓龙,冯晶,曹建春,等.Ag/Cu O复合材料界面稳定性的第一性原理计算[J].中国有色金属学报,2008,18(12):2253-2258.
[15]Siegel Donald J,Hector Louis G,Adams J B.Adhesion,atomic structure,and bonding at the Al(111)/α-Al2O3(0001)interface:A first principles study[J].Physical Review B,2002,65(8):5415-5417.
[16]Jiang Y,Can-hui X U,Lan G Q.First-principles thermodynamics of metal-oxide surfaces and interfaces:A case study review[J].中国有色金属学报(英文版),2013,23(1):180-192.
[17]Jiang Y,Smith J R,Evans A G.First principles assessment of metal/oxide interface adhesion[J].Applied Physics Letters,2008,92(14):245-414.
[18]Dong N,Zhang C,Liu H,et al.Stress effects on stability and diffusion behavior of sulfur impurity in nickel:Afirst-principles study[J].Computational Materials Science,2014,90(4):137-142.
[19]刘慧.Al对Ni/Cr2O3界面结构及力学性能影响的第一性原理研究[D].太原:太原理工大学,2014.
[20]Guo X,Shang F.Reinvestigation of the tensile strength and fracture property of Ni(111)/α-Al2O3(0001)interfaces by first-principle calcul ations[J].Computational Materials Science,2011,50(5):1711-1716.
[21]刘健飞,王志,丁寅森.Fe/Al2O3陶瓷梯度涂层的结合性能[J].材料研究学报,2010,24(4):401-405.
[22]杨春,余毅,李言荣,等.温度对ZnO/Al2O3(0001)界面的吸附、扩散及生长初期模式的影响[J].物理学报,2005,54(12):5907-5913.
[23]冼爱平.第三组元在金属/陶瓷界面化学润湿中的作用[J].中国科学(A辑数学物理学天文学技术科学),1994(3):323-329.
[24]唐杰.Fe-Cr-Al合金界面强化机理的第一性原理研究[D].沈阳:沈阳师范大学,2015.
[25]Dong N,Zhang C,Liu H,et al.Effects of different alloying additives X(X=Si,Al,V,Ti,Mo,W,Nb,Y)on the adhesive behavior of Fe/Cr2O3interfaces:A first-principles study[J].Computational Materials Science,2015,109:293-299.
[26]夏伶勤,韩培德,张彩丽,等.Fe O/Fe-M(M=Ni,Cr)界面特性的第一性原理研究[C]//全国高校金相与显微分析学术年会.2009.
[27]江勇,魏悦广,Smith John R,等.基于第一性原理的金属/氧化物界面结合强度与宏观韧性的系统性研究[C]//中国力学学会学术大会'2009论文摘要集.2009.
[28]Dong N,Zhang C,Fan G,et al.Effects of impurity S and additives(Hf,Pt,Y)on the adhesive behavior of Fe/Cr2O3interface:A first-principles study[J].Glass and Ceramics,2016,35:79-83.
[29]彭艳,周惦武,徐少华,等.钢/铝异种金属激光焊接Fe/Al界面微合金化的第一性原理研究[J].稀有金属材料与工程,2012(s2):302-306.
[30]李继光,孙旭东.Ti对Al2O3/Ni复合材料相界面润湿及力学性能的影响[J].东北大学学报(自然科学版),1996(3):274-277.
[31]泽赢,包郭显聪,尚福林.基于第一原理研究含活性元素Y的Ni/Al2O3界面拉伸强度和断裂特性[J].中国科学:物理学力学天文学,2015(2):24601-24605.
[32]赵磊,孙勇,李玉阁,等.微合金化元素对Fe-Al界面结合的第一性原理研究[J].原子与分子物理学报,2007,24(4):853-857.
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